Title: A high-order procedure for computing globally optimal Wannier functions in one-dimensional crystalline insulators Show Chinese title

Title: 一种用于计算一维晶体绝缘体中全局最优Wannier函数的高阶方法

Abstract: A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbits known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional crystalline materials. Our approach proceeds by first performing parallel transport of the Bloch functions using numerical integration. Then, using novel analysis, we show that a simple correction can be analytically computed that yields the optimally localized Wannier function. The resulting scheme is robust and capable of achieving high-order accuracy. We illustrate this in a number of numerical experiments. Show Chinese abstract

Abstract: 固态物理和量子化学中的一个标准任务是计算称为Wannier函数的局域分子轨道。 在本文中，我们提出了一种新的方法来计算一维晶体材料中的Wannier函数。 我们的方法首先通过数值积分对布洛赫函数进行并行传输。 然后，利用新的分析方法，我们证明可以解析计算一个简单的修正，从而得到最优局域化的Wannier函数。 该方法具有鲁棒性，并能够实现高阶精度。 我们在多个数值实验中展示了这一点。